{
 "cells": [
  {
   "cell_type": "markdown",
   "id": "99d967bc",
   "metadata": {},
   "source": [
    "# SI Figure S7: DFT ¹³C explicit-solvent correction, Desmond vs OpenMM\n",
    "\n",
    "For the four OpenMM solvents, the DFT ¹³C explicit-solvent correction from Desmond MD vs from OpenMM\n",
    "(y=x reference line)."
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "id": "b506b1dc",
   "metadata": {},
   "outputs": [],
   "source": [
    "import os, sys\n",
    "\n",
    "# make the in-repo modules importable (not pip-installed)\n",
    "REPO = os.path.abspath(\"../..\")\n",
    "for _p in (\"data/delta22\", \"analysis/code\", \"analysis/code/shared\"):\n",
    "    sys.path.insert(0, os.path.join(REPO, _p))"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "id": "97266e80",
   "metadata": {},
   "outputs": [],
   "source": [
    "import numpy as np\n",
    "import matplotlib.pyplot as plt\n",
    "\n",
    "import delta22\n",
    "import delta22_plots\n",
    "import paths"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "id": "01aca94d",
   "metadata": {},
   "outputs": [],
   "source": [
    "DELTA22_HDF5 = paths.dataset_file(\"delta22\", root=REPO)\n",
    "XLSX = os.path.join(REPO, \"data\", \"delta22\", \"delta22_experimental.xlsx\")\n",
    "\n",
    "def figure_path(name):\n",
    "    os.makedirs(\"figures\", exist_ok=True)\n",
    "    return os.path.join(\"figures\", name)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "id": "f78afb6a",
   "metadata": {},
   "outputs": [],
   "source": [
    "dft = delta22.load_query_df_dft(DELTA22_HDF5, XLSX, verbose=False)"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "b83900b6",
   "metadata": {},
   "source": [
    "## DFT explicit corrections: Desmond vs OpenMM"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "id": "23f9e6f4",
   "metadata": {},
   "outputs": [],
   "source": [
    "SOLVENT_ORDER = [\"chloroform\", \"methanol\", \"TIP4P\", \"benzene\"]\n",
    "dft_pairs = {sv: delta22.explicit_correction_pairs(dft, sv, \"C\") for sv in SOLVENT_ORDER}\n",
    "for sv, p in dft_pairs.items():\n",
    "    print(f\"DFT {sv:12s} n={len(p):3d}  r={np.corrcoef(p['desmond'], p['openMM'])[0,1]:.3f}\")\n",
    "delta22_plots.plot_desmond_vs_openmm_grid(dft_pairs, save_path=figure_path(\"si_figure_s07.png\"))\n",
    "plt.show()"
   ]
  }
 ],
 "metadata": {
  "language_info": {
   "name": "python"
  }
 },
 "nbformat": 4,
 "nbformat_minor": 5
}